(2S,4R)-1-[(2S)-2-[3-[2-[1-[2-[2-[4-[6-[[6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]ethyl]triazol-4-yl]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C67H78FN13O9S — CID 159775565

About (2S,4R)-1-[(2S)-2-[3-[2-[1-[2-[2-[4-[6-[[6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]ethyl]triazol-4-yl]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[3-[2-[1-[2-[2-[4-[6-[[6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]ethyl]triazol-4-yl]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 159775565) has the molecular formula C67H78FN13O9S and a molecular weight of 1260.51 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[3-[2-[1-[2-[2-[4-[6-[[6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]ethyl]triazol-4-yl]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[3-[2-[1-[2-[2-[4-[6-[[6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]ethyl]triazol-4-yl]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 159775565
• Molecular Formula: C67H78FN13O9S
• Molecular Weight: 1260.51 g/mol
• Exact Mass: 1259.58
• IUPAC Name: (2S,4R)-1-[(2S)-2-[3-[2-[1-[2-[2-[4-[6-[[6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]ethyl]triazol-4-yl]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ccsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCc2cn(CCOCCN3CCN(c4ccc(Nc5nc(-c6cccc(-n7ccc8cc(C9CC9)cc(F)c8c7=O)c6CO)cn(C)c5=O)nc4)CC3)nn2)C(C)(C)C)cc1
• InChI: InChI=1S/C67H78FN13O9S/c1-42-20-32-91-60(42)45-11-9-43(10-12-45)36-70-63(85)56-35-50(83)39-81(56)65(87)61(67(2,3)4)73-58(84)19-29-89-28-18-48-38-79(75-74-48)27-31-90-30-26-77-22-24-78(25-23-77)49-15-16-57(69-37-49)72-62-66(88)76(5)40-54(71-62)51-7-6-8-55(52(51)41-82)80-21-17-46-33-47(44-13-14-44)34-53(68)59(46)64(80)86/h6-12,15-17,20-21,32-34,37-38,40,44,50,56,61,82-83H,13-14,18-19,22-31,35-36,39,41H2,1-5H3,(H,70,85)(H,73,84)(H,69,71,72)/t50-,56+,61-/m1/s1
• InChIKey: GVCCHBSBUKEGSX-JUNZAUAOSA-N
• XLogP: 6.62
• TPSA: 256.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 25
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1260.51
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[3-[2-[1-[2-[2-[4-[6-[[6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]ethyl]triazol-4-yl]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[3-[2-[1-[2-[2-[4-[6-[[6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]ethyl]triazol-4-yl]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 159775565) is (2S,4R)-1-[(2S)-2-[3-[2-[1-[2-[2-[4-[6-[[6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]ethyl]triazol-4-yl]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[3-[2-[1-[2-[2-[4-[6-[[6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]ethyl]triazol-4-yl]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[3-[2-[1-[2-[2-[4-[6-[[6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]ethyl]triazol-4-yl]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ccsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCc2cn(CCOCCN3CCN(c4ccc(Nc5nc(-c6cccc(-n7ccc8cc(C9CC9)cc(F)c8c7=O)c6CO)cn(C)c5=O)nc4)CC3)nn2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[3-[2-[1-[2-[2-[4-[6-[[6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]ethyl]triazol-4-yl]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is GVCCHBSBUKEGSX-JUNZAUAOSA-N. The full InChI is InChI=1S/C67H78FN13O9S/c1-42-20-32-91-60(42)45-11-9-43(10-12-45)36-70-63(85)56-35-50(83)39-81(56)65(87)61(67(2,3)4)73-58(84)19-29-89-28-18-48-38-79(75-74-48)27-31-90-30-26-77-22-24-78(25-23-77)49-15-16-57(69-37-49)72-62-66(88)76(5)40-54(71-62)51-7-6-8-55(52(51)41-82)80-21-17-46-33-47(44-13-14-44)34-53(68)59(46)64(80)86/h6-12,15-17,20-21,32-34,37-38,40,44,50,56,61,82-83H,13-14,18-19,22-31,35-36,39,41H2,1-5H3,(H,70,85)(H,73,84)(H,69,71,72)/t50-,56+,61-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[3-[2-[1-[2-[2-[4-[6-[[6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]ethyl]triazol-4-yl]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[3-[2-[1-[2-[2-[4-[6-[[6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]ethyl]triazol-4-yl]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1260.51 g/mol, XLogP of 6.62, 25 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[3-[2-[1-[2-[2-[4-[6-[[6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]ethyl]triazol-4-yl]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 159775565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).